Density functional theory with the combined Becke3-LYP exchangeαcorrelation energy w Ε½ . x Ε½ . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ε½ . molecular parameters geometries, rotational constants, dipole moments and vibrational Ε½ . IR spectra harmonic wavenumb
ChemInform Abstract: Molecular Structure and Vibrational Spectra of 9-Fluorenone Density Functional Theory Study.
β Scribed by S. Y. LEE; B. H. BOO
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 25 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0931-7597
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